High-accuracy quartic force field calculations for the spectroscopic constants and vibrational frequencies of 1¹A′ 𝑙-C₃H⁻: A possible link to lines observed in the horsehead nebula photodissociation region

Simple item page
dc.contributorVirginia Techen
dc.contributor.authorFortenberry, Ryan Cliftonen
dc.contributor.authorHuang, X. C.en
dc.contributor.authorCrawford, T. Danielen
dc.contributor.authorLee, T. J.en
dc.contributor.departmentChemistryen
dc.date.accessed2014-02-05en
dc.date.accessioned2014-02-25T13:57:04Zen
dc.date.available2014-02-25T13:57:04Zen
dc.date.issued2013-07en
dc.description.abstractIt has been shown that rotational lines observed in the Horsehead nebula photodissociation region (PDR) are probably not caused by l-C3H+, as was originally suggested. In the search for viable alternative candidate carriers, quartic force fields are employed here to provide highly accurate rotational constants, as well as fundamental vibrational frequencies, for another candidate carrier: 1(1)A'C3H-. The ab initio computed spectroscopic constants provided in this work are, compared to those necessary to define the observed lines, as accurate as the computed spectroscopic constants for many of the known interstellar anions. Additionally, the computed D-eff for C3H is three times closer to the D deduced from the observed Horsehead nebula lines relative to l-C3H+. As a result, 1(1)A'C3H- is a more viable candidate for these observed rotational transitions. It has been previously proposed that at least C6H- may be present in the Horsehead nebular PDR formed by way of radiative attachment through its dipole-bound excited state. C3H- could form in a similar way through its dipole-bound state, but its valence excited state increases the number of relaxation pathways possible to reach the ground electronic state. In turn, the rate of formation for C3H- could be greater than the rate of its destruction. C3H- would be the seventh confirmed interstellar anion detected within the past decade and the first CnH- molecular anion with an odd n.en
dc.description.sponsorshipNASAen
dc.description.sponsorshipNASA/SETI Institute NNX12AG96Aen
dc.description.sponsorshipNASA's Laboratory Astrophysics "Carbon in the Galaxy" Consortium Grant NNH10ZDA001Nen
dc.description.sponsorshipU.S. National Science Foundation (NSF) Multi-User Chemistry Research Instrumentation and Facility (CRIF:MU) award CHE-0741927, NSF-1058420en
dc.identifier.citationRyan C. Fortenberry et al. 2013. "High-accuracy quartic force field calculations for the spectroscopic constants and vibrational frequencies of 1¹A′ 𝑙-C₃H⁻: A possible link to lines observed in the horsehead nebula photodissociation region," ApJ 772 39 doi:10.1088/0004-637X/772/1/39en
dc.identifier.doihttps://doi.org/10.1088/0004-637x/772/1/39en
dc.identifier.issn0004-637Xen
dc.identifier.urihttp://hdl.handle.net/10919/25549en
dc.identifier.urlhttp://m.iopscience.iop.org/0004-637X/772/1/39/pdf/0004-637X_772_1_39.pdfen
dc.language.isoen_USen
dc.publisherIOP Publishing Ltd.en
dc.rightsIn Copyrighten
dc.rights.urihttp://rightsstatements.org/vocab/InC/1.0/en
dc.subjectastrochemistryen
dc.subjectism: individual objects (horsehead nebula)en
dc.subjectism: linesen
dc.subjectand bandsen
dc.subjectism: moleculesen
dc.subjectmolecular dataen
dc.subjectradio lines: ismen
dc.subjectcorrelated molecular calculationsen
dc.subjectgaussian-basis setsen
dc.subjectastronomicalen
dc.subjectdetectionen
dc.subjectelectron-attachmenten
dc.subjectinterstellar cloudsen
dc.subjectexcited-statesen
dc.subjectanionsen
dc.subjectc4hen
dc.subjectatomsen
dc.subjectenergyen
dc.titleHigh-accuracy quartic force field calculations for the spectroscopic constants and vibrational frequencies of 1¹A′ 𝑙-C₃H⁻: A possible link to lines observed in the horsehead nebula photodissociation regionen
dc.title.serialAstrophysical Journalen
dc.typeArticle - Refereeden

Files

Original bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
0004-637X_772_1_39.pdf
Size:
231.87 KB
Format:
Adobe Portable Document Format
Description:
Main article
Download

Collections

Scholarly Works, Chemistry